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	hartrees
Energy at 0K	-117.093913
Energy at 298.15K	-117.098075
HF Energy	-117.093913
Nuclear repulsion energy	64.510277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3155	18.40
2	A₁	3100	3058	4.81
3	A₁	3082	3040	15.07
4	A₁	1485	1464	1.87
5	A₁	1244	1227	1.00
6	A₁	1018	1004	0.09
7	A₁	411	405	0.01
8	A₂	750	740	0.00
9	A₂	534	526	0.00
10	B₁	981	968	15.89
11	B₁	774	763	68.37
12	B₁	517	510	12.93
13	B₂	3197	3153	5.06
14	B₂	3095	3052	7.17
15	B₂	1496	1475	0.21
16	B₂	1385	1366	4.81
17	B₂	1210	1193	0.14
18	B₂	907	894	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.542
C3	1.235	-0.197
C4	-1.235	-0.197
H5	2.172	0.364
H6	-2.172	0.364
H7	1.303	-1.289
H8	-1.303	-1.289

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0982	1.3912	1.3912	2.1731	2.1731	2.1683	2.1683
H2	1.0982		2.1329	2.1329	2.4705	2.4705	3.1167	3.1167
C3	1.3912	2.1329		2.4696	1.0920	3.4523	1.0942	2.7630
C4	1.3912	2.1329	2.4696		3.4523	1.0920	2.7630	1.0942
H5	2.1731	2.4705	1.0920	3.4523		4.3432	1.8674	3.8480
H6	2.1731	2.4705	3.4523	1.0920	4.3432		3.8480	1.8674
H7	2.1683	3.1167	1.0942	2.7630	1.8674	3.8480		2.6063
H8	2.1683	3.1167	2.7630	1.0942	3.8480	1.8674	2.6063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.648	C1	C3	H7	121.012
C1	C4	H6	121.648	C1	C4	H8	121.012
H2	C1	C3	117.431	H2	C1	C4	117.431
C3	C1	C4	125.139	H5	C3	H7	117.340
H6	C4	H8	117.340

All results from a given calculation for C₃H₅ (Allyl radical)

using model chemistry: PBEPBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.030
2	H	0.099
3	C	-0.261
4	C	-0.261
5	H	0.115
6	H	0.115
7	H	0.112
8	H	0.112

	x	y	z	Total
	0.000	0.000	0.069	0.069
CHELPG
AIM
ESP

<r²>	50.479
(<r²>)^1/2	7.105

All results from a given calculation for C3H5 (Allyl radical)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₃H₅ (Allyl radical)